5281600 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 9 9 10 10 11 11 11 12 13 13 14 14 15 15 15 16 17 18 19 20 21 22 22 23 24 24 25 26 27 27 27 28 29 29 30 30 32 33 33 34 34 35 35 36 37 38 38 39 39 12 22 20 28 17 50 18 52 19 53 23 32 56 31 36 57 40 58 12 13 17 14 16 18 19 23 16 20 24 41 21 25 21 30 42 26 29 26 25 43 44 45 28 31 32 33 34 35 31 46 37 36 47 38 48 39 49 37 51 40 54 40 55 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 2 1 2 1 1 2 1 1 1 1 1 2 2 1 2 1 1 2 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 -2.535 2.7416 -1.3616 -2.3693 -4.9587 -5.5487 7.579 6.2119 5.0628 -2.0396 -1.952 -2.7742 -0.8933 -3.7868 1.4026 0.374 -2.1467 -1.1374 -3.9852 2.7475 -3.161 -3.3321 -4.6401 1.1611 -0.1088 -4.3409 5.1663 3.9431 -2.993 3.8577 5.176 6.3595 3.9062 -3.9885 -1.6756 5.0958 6.3197 -3.6685 -1.3555 -2.352 0.554 -3.3155 1.929 -0.2837 -4.9545 3.8611 2.9542 -5.0291 -0.8777 -1.6489 7.2476 -2.3402 -5.4625 -4.4545 -0.328 7.483 5.9734 -2.8482 -0.2138 0.1857 4.3994 2.0119 3.1144 0.5589 -0.1226 0.9017 -1.705 -6.3533 2.0711 1.0743 1.7369 1.4082 1.1072 1.4322 3.4005 1.7186 2.738 0.7834 3.7329 -1.2267 0.3376 1.0877 1.3936 -1.0313 0.0586 -0.1591 -2.5712 1.0385 0.6841 -0.3137 -0.7524 -3.5421 -2.8779 -1.1255 -0.9065 -4.812 -4.1476 -5.1147 1.4579 4.7682 0.8176 1.3694 -1.826 1.5174 -0.9242 -3.3391 -2.1459 5.249 -1.1972 1.9452 2.3428 -5.5552 -4.3781 0.2963 -1.8979 -6.8935 -0.0711 0.2477 -0.3112 -3.0044 2.4868 2.5594 0.2285 -1.7631 3.9326 -1.4998 -0.1902 0.3357 -1.1274 1.2334 -1.52 -0.6356 0.1855 -2.4988 1.6119 -1.0034 1.0847 0.4403 1.7709 -2.8936 -3.3832 1.3042 0.1811 0.813 -0.0677 -1.7138 -1.15 0.8043 2.0751 -0.2022 -0.4168 2.701 2.0669 -0.6827 -0.8975 -1.0304 0.4375 1.3798 -3.6134 -4.4555 1.712 -2.6859 2.5709 0.0365 -0.3162 0.0648 2.5539 -3.9742 2.7878 -0.7865 -1.1654 -0.6406 4.215 -1.5264 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050974000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 134.7783 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 81.26 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18272931639651384535 10462674 125 17618475011381580750 10622 236 18044087084485364727 10928967 22 18186794777961395306 11135926 11 16589159410442702964 11434127 23 16988854868850209122 11552529 35 18337099142617264300 12128747 34 17416426289408154158 12422481 6 17970917660810484883 12559416 138 17458053868550942330 131258 38 17040625661602271054 14040221 299 18130520668696863620 14068700 675 18126558149519363943 14395042 24 18339370777318689755 14674994 50 18189596350705326935 14705955 166 17345771702192931481 14856354 85 18343864420652166036 14950920 106 18341324578619618192 15320294 125 18260278451476051767 15361156 5 15359116841693389420 15484559 13 15440400299685403118 16728300 4 17967823739013222547 19319366 153 16671943977149260761 20554085 129 18057606456813237473 20775530 9 17974003148226375983 21033648 29 17986692393200921257 21133410 221 17108453988390366882 23516275 137 17830492447455348050 3882209 13 17628068207685272503 4394409 98 18410292537089562351 44880168 125 18338798914801616118 484985 159 18337095835418697607 50080093 196 18113889468875184482 5085150 59 18337387146281907241 5171179 24 16967460284478114997 581034 39 18412830166090923426 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 764.49 14.59 6.24 3.18 25.21 8.64 -0.18 2.69 -10.24 -12.46 1.99 1.74 -0.93 -5.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1749.357 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 392.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 12 7 6 5 11 9 4 8 3 2 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 56 1 -0.16 10 -0.53 12 0.08 14 0.09 15 0.03 16 -0.15 17 0.08 18 0.08 19 0.08 2 -0.16 20 0.05 21 -0.15 22 0.05 23 0.47 24 -0.15 25 -0.15 26 -0.14 27 0.09 28 0.08 29 0.03 3 -0.53 30 -0.14 31 0.47 32 0.08 33 -0.15 34 -0.15 35 -0.15 36 0.08 37 -0.15 38 -0.15 39 -0.15 4 -0.53 40 0.08 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.53 50 0.45 51 0.15 52 0.45 53 0.45 54 0.15 55 0.15 56 0.45 57 0.45 58 0.45 6 -0.57 7 -0.53 8 -0.57 9 -0.53 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 16 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 1 6 acceptor 1 7 donor 1 8 acceptor 1 9 donor 6 1 12 14 22 23 26 rings 6 11 12 14 17 19 21 rings 6 13 15 16 18 24 25 rings 6 2 20 27 28 30 31 rings 6 27 28 32 33 36 37 rings 6 29 34 35 38 39 40 rings 40 0 0 0 0 0 0 0 1 994